Molecule
ID:121128
General Information
Molecular Formula
C₉H₇ClN₂O₂
Molecular Mass
210.61708
Exact Mass
210.01960515
Charge
0
InChI
InChI=1S/C9H7ClN2O2/c1-5-3-6(9(13)14-2)7(4-11)8(10)12-5/h3H,1-2H3
InChIKey
NWWBHRSPKWWFEO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)nc(c1C#N)Cl
Isomeric Smiles
c1(c(nc(cc1C(=O)OC)C)Cl)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5707386
LogD (pH = 7.4)
1.5707386
Log P
1.5707386
Molar Refractivity
52.1056
Polarizability
19.49355
Polar Surface Area
62.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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